6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide

C23H19F5N4O5 — CID 71165428

About 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide

6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide (PubChem CID 71165428) has the molecular formula C23H19F5N4O5 and a molecular weight of 526.42 g/mol. Its IUPAC name is 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
• PubChem CID: 71165428
• Molecular Formula: C23H19F5N4O5
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.13
• IUPAC Name: 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide
• SMILES: CCCCOc1nc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19F5N4O5/c1-2-3-11-36-22-17(32(34)35)8-7-16(30-22)21(33)31-19(20-14(24)5-4-10-29-20)13-6-9-18(15(25)12-13)37-23(26,27)28/h4-10,12,19H,2-3,11H2,1H3,(H,31,33)/t19-/m0/s1
• InChIKey: UKHYKOADDLIXHB-IBGZPJMESA-N
• XLogP: 5.26
• TPSA: 116.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?

The IUPAC name of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide (CID 71165428) is 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide.

What is the SMILES notation for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?

The canonical SMILES for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide is CCCCOc1nc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ccc1[N+](=O)[O-].

What is the InChIKey of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?

The InChIKey is UKHYKOADDLIXHB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19F5N4O5/c1-2-3-11-36-22-17(32(34)35)8-7-16(30-22)21(33)31-19(20-14(24)5-4-10-29-20)13-6-9-18(15(25)12-13)37-23(26,27)28/h4-10,12,19H,2-3,11H2,1H3,(H,31,33)/t19-/m0/s1.

What are the key properties of 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide?

6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 71165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).